6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine

C24H32N6O3S — CID 11656011

IUPAC6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine
SMILESO=S(=O)(CCN1CCCC1)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C24H32N6O3S/c31-34(32,15-14-30-12-4-5-13-30)20-10-8-19(9-11-20)27-24-28-22-21(25-17-26-22)23(29-24)33-16-18-6-2-1-3-7-18/h8-11,17-18H,1-7,12-16H2,(H2,25,26,27,28,29)
InChIKeyARDJKDITQHCERY-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.93
Rot. Bonds9

About 6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine

6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine (PubChem CID 11656011) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine.

Molecular Properties

Compound Name6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine
PubChem CID11656011
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine
SMILESO=S(=O)(CCN1CCCC1)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C24H32N6O3S/c31-34(32,15-14-30-12-4-5-13-30)20-10-8-19(9-11-20)27-24-28-22-21(25-17-26-22)23(29-24)33-16-18-6-2-1-3-7-18/h8-11,17-18H,1-7,12-16H2,(H2,25,26,27,28,29)
InChIKeyARDJKDITQHCERY-UHFFFAOYSA-N
XLogP3.93
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine?
The IUPAC name of 6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine (CID 11656011) is 6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine.
What is the SMILES notation for 6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine?
The canonical SMILES for 6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine is O=S(=O)(CCN1CCCC1)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine?
The InChIKey is ARDJKDITQHCERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c31-34(32,15-14-30-12-4-5-13-30)20-10-8-19(9-11-20)27-24-28-22-21(25-17-26-22)23(29-24)33-16-18-6-2-1-3-7-18/h8-11,17-18H,1-7,12-16H2,(H2,25,26,27,28,29).
What are the key properties of 6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine?
6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine has a molecular weight of 484.63 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine is sourced from PubChem (CID 11656011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).